tert-butyl N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate

C16H18F3N3O4 — CID 97489697

IUPACtert-butyl N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(C(F)(F)F)NC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C16H18F3N3O4/c1-14(2,3)26-13(25)21-15(16(17,18)19)11(23)22(12(24)20-15)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,20,24)(H,21,25)/t15-/m0/s1
InChIKeyGKPQYLQBVFRUNK-HNNXBMFYSA-N
MW373.33 g/mol
LogP2.52
Rot. Bonds3

About tert-butyl N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate

tert-butyl N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate (PubChem CID 97489697) has the molecular formula C16H18F3N3O4 and a molecular weight of 373.33 g/mol. Its IUPAC name is tert-butyl N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate
PubChem CID97489697
Molecular FormulaC16H18F3N3O4
Molecular Weight373.33 g/mol
Exact Mass373.12
IUPAC Nametert-butyl N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(C(F)(F)F)NC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C16H18F3N3O4/c1-14(2,3)26-13(25)21-15(16(17,18)19)11(23)22(12(24)20-15)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,20,24)(H,21,25)/t15-/m0/s1
InChIKeyGKPQYLQBVFRUNK-HNNXBMFYSA-N
XLogP2.52
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

N-[1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-4-fluorobenzamide
CID 3836618
N-[(4R)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]furan-2-carboxamide
CID 7044502
N-[(4R)-1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-phenylpropanamide
CID 41129843
N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3,4,5-trimethoxybenzamide
CID 2216992
N-[(4S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-phenylpropanamide
CID 41129844
N-[(4R)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(trifluoromethyl)benzamide
CID 2010336
N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]pyridine-3-carboxamide
CID 7044627
4-tert-butyl-N-[(4S)-2,5-dioxo-1-(2-phenylethyl)-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 2223330
N-[2,5-dioxo-1-[(4-sulfamoylphenyl)methyl]-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 4904947
N-[(4R)-1-[(2-chlorophenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 7632065
3-methoxy-N-[1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 3815407
N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-4-methylbenzenesulfonamide
CID 2216971

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate (CID 97489697) is tert-butyl N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate is CC(C)(C)OC(=O)N[C@@]1(C(F)(F)F)NC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of tert-butyl N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate?
The InChIKey is GKPQYLQBVFRUNK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18F3N3O4/c1-14(2,3)26-13(25)21-15(16(17,18)19)11(23)22(12(24)20-15)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,20,24)(H,21,25)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate?
tert-butyl N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate has a molecular weight of 373.33 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate is sourced from PubChem (CID 97489697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).